(2S)-3-hexadecoxypropane-1,2-diol

C19H40O3 — CID 10448487

IUPAC(2S)-3-hexadecoxypropane-1,2-diol
SMILESCCCCCCCCCCCCCCCCOC[C@@H](O)CO
InChIInChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3/t19-/m0/s1
InChIKeyOOWQBDFWEXAXPB-IBGZPJMESA-N
MW316.53 g/mol
LogP4.84
Rot. Bonds18

About (2S)-3-hexadecoxypropane-1,2-diol

(2S)-3-hexadecoxypropane-1,2-diol (PubChem CID 10448487) has the molecular formula C19H40O3 and a molecular weight of 316.53 g/mol. Its IUPAC name is (2S)-3-hexadecoxypropane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-hexadecoxypropane-1,2-diol
PubChem CID10448487
Molecular FormulaC19H40O3
Molecular Weight316.53 g/mol
Exact Mass316.30
IUPAC Name(2S)-3-hexadecoxypropane-1,2-diol
SMILESCCCCCCCCCCCCCCCCOC[C@@H](O)CO
InChIInChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3/t19-/m0/s1
InChIKeyOOWQBDFWEXAXPB-IBGZPJMESA-N
XLogP4.84
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hexadecoxypropane-1,2-diol?
The IUPAC name of (2S)-3-hexadecoxypropane-1,2-diol (CID 10448487) is (2S)-3-hexadecoxypropane-1,2-diol.
What is the SMILES notation for (2S)-3-hexadecoxypropane-1,2-diol?
The canonical SMILES for (2S)-3-hexadecoxypropane-1,2-diol is CCCCCCCCCCCCCCCCOC[C@@H](O)CO.
What is the InChIKey of (2S)-3-hexadecoxypropane-1,2-diol?
The InChIKey is OOWQBDFWEXAXPB-IBGZPJMESA-N. The full InChI is InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-3-hexadecoxypropane-1,2-diol?
(2S)-3-hexadecoxypropane-1,2-diol has a molecular weight of 316.53 g/mol, XLogP of 4.84, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hexadecoxypropane-1,2-diol is sourced from PubChem (CID 10448487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).